CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187188_s0 (101630)

Formula C₁₇H₁₆O₆

MW 316.31

InChIKey ZDQFBBITMZMGIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.4739

PSA 85.22

MR 82.5315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.93933

PM7_Total_Energy_ev -4074.56328

PM7_Electronic_Energy_ev -28892.60787

PM7_Dipole_Debye 1.58281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 314.33

PM7_COSMO_Volue_cubic_ang 357.05

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.7436380845685395

OPENEYE_Name (3~{R})-7-hydroxy-3-(4-hydroxy-2,3-dimethoxy-phenyl)chroman-4-one

SMILES c1cc(cc2c1C(=O)C(CO2)c3ccc(c(c3OC)OC)O)O

Canonical_SMILES COc1c(ccc(c1OC)O)[C@@H]1COc2c(C1=O)ccc(c2)O

InChI 1/C17H16O6/c1-21-16-10(5-6-13(19)17(16)22-2)12-8-23-14-7-9(18)3-4-11(14)15(12)20/h3-7,12,18-19H,8H2,1-2H3

InChI_3D 1S/C17H16O6/c1-21-16-10(5-6-13(19)17(16)22-2)12-8-23-14-7-9(18)3-4-11(14)15(12)20/h3-7,12,18-19H,8H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:16,17,3,1,2,4,5,14,9,7,6,15,10,8,13,11,12,20,21,18,22,23,19/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;s6;;s7s13s14;;;d13;s8s14;s9;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:.868,-.4978,0;5.5457,1.2349,0;;6.5301,1.4107,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;0,1.0057,0;7.1757,.6402,0;5.8457,-.4741,0;6.8367,-.3061,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.881,-2.8847,0;8.4639,-.8997,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1601,.816,0;5.2411,-2.1163,0;7.4789,-1.0726,0;.8677,-.9978,0;5.2246,1.6182,0;-.4327,-.2506,0;6.7008,1.8807,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;6.2652,-2.5647,0;5.4968,-3.2047,0;6.201,-3.2689,0;8.3774,-.4073,0;8.5503,-1.3922,0;8.9564,-.8133,0;-1.2998,1.2518,0;8.3301,1.2862,0;

Duplicates ChEBI187188_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187188_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187188_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187188_s0.sdf

Formula	C₁₇H₁₆O₆
MW	316.31
InChIKey	ZDQFBBITMZMGIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.4739
PSA	85.22
MR	82.5315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.93933
PM7_Total_Energy_ev	-4074.56328
PM7_Electronic_Energy_ev	-28892.60787
PM7_Dipole_Debye	1.58281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	314.33
PM7_COSMO_Volue_cubic_ang	357.05
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.7436380845685395
OPENEYE_Name	(3~{R})-7-hydroxy-3-(4-hydroxy-2,3-dimethoxy-phenyl)chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(CO2)c3ccc(c(c3OC)OC)O)O
Canonical_SMILES	COc1c(ccc(c1OC)O)[C@@H]1COc2c(C1=O)ccc(c2)O
InChI	1/C17H16O6/c1-21-16-10(5-6-13(19)17(16)22-2)12-8-23-14-7-9(18)3-4-11(14)15(12)20/h3-7,12,18-19H,8H2,1-2H3
InChI_3D	1S/C17H16O6/c1-21-16-10(5-6-13(19)17(16)22-2)12-8-23-14-7-9(18)3-4-11(14)15(12)20/h3-7,12,18-19H,8H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:16,17,3,1,2,4,5,14,9,7,6,15,10,8,13,11,12,20,21,18,22,23,19/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;s6;;s7s13s14;;;d13;s8s14;s9;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:.868,-.4978,0;5.5457,1.2349,0;;6.5301,1.4107,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;0,1.0057,0;7.1757,.6402,0;5.8457,-.4741,0;6.8367,-.3061,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.881,-2.8847,0;8.4639,-.8997,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1601,.816,0;5.2411,-2.1163,0;7.4789,-1.0726,0;.8677,-.9978,0;5.2246,1.6182,0;-.4327,-.2506,0;6.7008,1.8807,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;6.2652,-2.5647,0;5.4968,-3.2047,0;6.201,-3.2689,0;8.3774,-.4073,0;8.5503,-1.3922,0;8.9564,-.8133,0;-1.2998,1.2518,0;8.3301,1.2862,0;
Duplicates	ChEBI187188_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187188_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187188_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187188_s0.sdf